[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium

C9H24N3+3 — CID 7138338

IUPAC[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium
SMILESCC[C@H]([NH3+])C[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C9H21N3/c1-3-9(10)8-12-6-4-11(2)5-7-12/h9H,3-8,10H2,1-2H3/p+3/t9-/m0/s1
InChIKeyNBCYAZLIOUSHBB-VIFPVBQESA-Q
MW174.31 g/mol
LogP-3.58
Rot. Bonds3

About [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium

[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium (PubChem CID 7138338) has the molecular formula C9H24N3+3 and a molecular weight of 174.31 g/mol. Its IUPAC name is [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium
PubChem CID7138338
Molecular FormulaC9H24N3+3
Molecular Weight174.31 g/mol
Exact Mass174.20
IUPAC Name[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium
SMILESCC[C@H]([NH3+])C[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C9H21N3/c1-3-9(10)8-12-6-4-11(2)5-7-12/h9H,3-8,10H2,1-2H3/p+3/t9-/m0/s1
InChIKeyNBCYAZLIOUSHBB-VIFPVBQESA-Q
XLogP-3.58
TPSA36.52 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 5-3.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

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Related Compounds

[(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium
CID 7138352
1-heptyl-4-methylpiperazine-1,4-diium
CID 101132983
(1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol
CID 6590867
(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208
1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one
CID 2144752
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate
CID 6949803
5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 7393074
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate
CID 6937718
1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4742984
[(2S)-2-azaniumylbutyl]-dimethylazanium
CID 6998882
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate
CID 6937727
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 3-chlorobenzoate
CID 6937720

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium?
The IUPAC name of [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium (CID 7138338) is [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium?
The canonical SMILES for [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium is CC[C@H]([NH3+])C[NH+]1CC[NH+](C)CC1.
What is the InChIKey of [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium?
The InChIKey is NBCYAZLIOUSHBB-VIFPVBQESA-Q. The full InChI is InChI=1S/C9H21N3/c1-3-9(10)8-12-6-4-11(2)5-7-12/h9H,3-8,10H2,1-2H3/p+3/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium?
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium has a molecular weight of 174.31 g/mol, XLogP of -3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium is sourced from PubChem (CID 7138338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).